Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
Abstract: We report detailed density functional theory (DFT) calculations of important mechanisms in the methanol to gasoline (MTG) process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-C bond formation are investigated in detail using...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2002-04-01
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| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1422-0067/3/4/423/ |
| _version_ | 1811332828700344320 |
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| author | George Fitzgerald Kurt Reindel Jan Andzelm Niranjan Govind |
| author_facet | George Fitzgerald Kurt Reindel Jan Andzelm Niranjan Govind |
| author_sort | George Fitzgerald |
| collection | DOAJ |
| description | Abstract: We report detailed density functional theory (DFT) calculations of important mechanisms in the methanol to gasoline (MTG) process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-C bond formation are investigated in detail using all-electron periodic supercell calculations and recently developed geometry optimization and transition state search algorithms. We have further investigated the formation of ethanol and have identified a different mechanism than previously reported [1], a reaction where water does not play any visible role. Contrary to recent cluster calculations, we were not able to find a stable surface ylide structure. However, a stable ylide structure built into the zeolite framework was found to be possible, albeit a very high reaction barrier. |
| first_indexed | 2024-04-13T16:42:56Z |
| format | Article |
| id | doaj.art-7bbb9ce2f73d4c9e84e758dcf518d861 |
| institution | Directory Open Access Journal |
| issn | 1422-0067 |
| language | English |
| last_indexed | 2024-04-13T16:42:56Z |
| publishDate | 2002-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-7bbb9ce2f73d4c9e84e758dcf518d8612022-12-22T02:39:10ZengMDPI AGInternational Journal of Molecular Sciences1422-00672002-04-013442343410.3390/i3040423Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional SimulationsGeorge FitzgeraldKurt ReindelJan AndzelmNiranjan GovindAbstract: We report detailed density functional theory (DFT) calculations of important mechanisms in the methanol to gasoline (MTG) process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-C bond formation are investigated in detail using all-electron periodic supercell calculations and recently developed geometry optimization and transition state search algorithms. We have further investigated the formation of ethanol and have identified a different mechanism than previously reported [1], a reaction where water does not play any visible role. Contrary to recent cluster calculations, we were not able to find a stable surface ylide structure. However, a stable ylide structure built into the zeolite framework was found to be possible, albeit a very high reaction barrier.http://www.mdpi.com/1422-0067/3/4/423/Density functional theoryMTGmethanolhydrocarbonsgasolinezeolitecatalystsupercellgeometry optimizationtransition state |
| spellingShingle | George Fitzgerald Kurt Reindel Jan Andzelm Niranjan Govind Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations International Journal of Molecular Sciences Density functional theory MTG methanol hydrocarbons gasoline zeolite catalyst supercell geometry optimization transition state |
| title | Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations |
| title_full | Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations |
| title_fullStr | Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations |
| title_full_unstemmed | Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations |
| title_short | Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations |
| title_sort | zeolite catalyzed hydrocarbon formation from methanol density functional simulations |
| topic | Density functional theory MTG methanol hydrocarbons gasoline zeolite catalyst supercell geometry optimization transition state |
| url | http://www.mdpi.com/1422-0067/3/4/423/ |
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